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Ce2PrRh2

Alexandria ALEX

Alex-ID: agm012016341 · Space group: Pmmn (#59)

Basic Information

Formula
Ce2PrRh2
Alex-ID
agm012016341
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
262.17
ų
Cell a
4.9590
Å
Cell b
4.8899
Å
Cell c
10.8117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrRh2
Ce
4.00 · 40.0%
Pr
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.4868
eV/atom
Corrected total energy
-67.5769
eV
Raw total energy
-67.5769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.3956
Total magnetisation
2.6762
μB

Additional Information

Prototype ID

AB2C2_1136_spg11

Decomposition

Pr3Rh Ce CeRh

Computed at

2024-06-24 11:27:04.874443

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012016341).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012016341
data_agm012016341
_cell_length_a     4.95900
_cell_length_b     4.88993
_cell_length_c     10.81168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.17377
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.00000 0.54798 1.00000
  Ce2 Ce 0.00000 0.50000 0.12620 1.00000
  Ce3 Ce 0.00000 0.50000 0.45202 1.00000
  Ce4 Ce 0.50000 0.00000 0.87380 1.00000
  Pr1 Pr 0.50000 0.00000 0.20701 1.00000
  Pr2 Pr 0.00000 0.50000 0.79299 1.00000
  Rh1 Rh 0.50000 0.50000 0.96406 1.00000
  Rh2 Rh 0.00000 0.00000 0.62448 1.00000
  Rh3 Rh 0.50000 0.50000 0.37552 1.00000
  Rh4 Rh 0.00000 0.00000 0.03594 1.00000
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